Pregled bibliografske jedinice broj: 43933
Acyclic purine nucleoside analogues : computational and NMR studies of conformational behaviour
Acyclic purine nucleoside analogues : computational and NMR studies of conformational behaviour // XXIII European Congress on Molecular Spectroscopy
Balatonfüred, Mađarska, 1996. (poster, međunarodna recenzija, sažetak, znanstveni)
CROSBI ID: 43933 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Acyclic purine nucleoside analogues : computational and NMR studies of conformational behaviour
Autori
Raić, Silvana ; Danilovski, Aleksandar ; Vinković, Mladen ; Vikić-Topić, Dražen ; Mintas, Mladen
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
XXIII European Congress on Molecular Spectroscopy
/ - , 1996
Skup
XXIII European Congress on Molecular Spectroscopy
Mjesto i datum
Balatonfüred, Mađarska, 25.08.1996. - 30.08.1996
Vrsta sudjelovanja
Poster
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
acyclic purine nucleoside analogues; conformation; MMX; PM3; 1H and 13C NMR spectroscopy
Sažetak
The conformational space of N-7 and N-9-(2-hydroxypropyl)-6-(N-pyrrolyl)purine as well as of N-7 and N-9-(2,3-dihydroxypropyl)-6-(N-pyrrolyl)purine has been studied by molecular mechanics (MMX force field) and semiempirical (PM3) calculations. Eight local minima were obtained for the N-7-(2-hydroxypropyl) regioisomer by the MMX force field and reoptimised by the PM3 method to locate the global minimum. The conformation of the N-7-(2,3-dihydroxypropyl) regioisomer is locked by intramolecular H-bonding and therefore more rigid. The results of theoretical calculations are in agreement with 1H and 13C NMR analysis of substituent chemical shifts, C-H and H-H coupling constants and connectivities in 2D homo- and heteronuclear correlation spectra
Izvorni jezik
Engleski
Znanstvena područja
Kemija
